100 |
|
for(i=0; i<entry_plug->n_mol; i++ ){ |
101 |
|
// CalcForces in molecules takes care of mapping rigid body coordinates |
102 |
|
// into atomic coordinates |
103 |
< |
entry_plug->molecules[i].calcForces(); |
103 |
> |
entry_plug->molecules[i].calcForces(); |
104 |
|
} |
105 |
|
|
106 |
|
#ifdef PROFILE |
114 |
|
trq = config->getTrqArray(); |
115 |
|
A = config->getAmatArray(); |
116 |
|
u_l = config->getUlArray(); |
117 |
< |
rc = config->getRcArray(); |
117 |
> |
rc = config->getRcArray(); |
118 |
|
massRatio = config->getMassRatioArray(); |
119 |
|
|
120 |
|
isError = 0; |
131 |
|
|
132 |
|
fortranForceLoop( pos, |
133 |
|
rc, |
134 |
– |
massRatio, |
134 |
|
A, |
135 |
|
u_l, |
136 |
|
frc, |